Compound 4
Identifiers
- Canonical SMILES:
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
- IUPAC name:
(2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
- InChi:
InChI=1S/C18H15BrN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
- InChiKey:
PYLJGABTKOZRCY-INIZCTEOSA-N
External links
 1210966 |
 CHEMBL268669 |
 23108025 |
External search
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Bibliography (1)
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| LFA / ICAM | 5.76 | immune system disease | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 386.03 g/mol | |||
| HBA | 5 | |||
| HBD | 3 | |||
| HBA + HBD | 8 | |||
| AlogP | 3.62 | |||
| TPSA | 82.19 | |||
| RB | 5 |